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(R*)-6-Chloro-3-methylene-4-((S*)-2-oxocyclohexyl)-chroman-2-one
ID: ALA4105506
PubChem CID: 137657683
Max Phase: Preclinical
Molecular Formula: C16H15ClO3
Molecular Weight: 290.75
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: C=C1C(=O)Oc2ccc(Cl)cc2[C@H]1[C@@H]1CCCCC1=O
Standard InChI: InChI=1S/C16H15ClO3/c1-9-15(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-16(9)19/h6-8,11,15H,1-5H2/t11-,15-/m1/s1
Standard InChI Key: SGYXFSJCOVSMLC-IAQYHMDHSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
13.8015 -9.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3887 -8.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5721 -8.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1620 -9.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5748 -9.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3976 -9.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6232 -7.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0352 -7.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8545 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2601 -7.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8416 -8.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0307 -8.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6203 -9.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0254 -9.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8363 -9.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2422 -9.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2432 -10.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6149 -10.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2059 -8.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2059 -9.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7952 -7.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6297 -6.3771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 11 1 0
12 7 2 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
11 16 1 0
15 17 2 0
14 18 2 0
13 1 1 0
13 19 1 1
1 20 1 1
2 21 2 0
8 22 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 290.75 | Molecular Weight (Monoisotopic): 290.0710 | AlogP: 3.66 | #Rotatable Bonds: 1 |
Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.14 | CX LogD: 4.14 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: 0.46 |